2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one

C25H29N7O4 — CID 123973814

IUPAC2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nnc(C(C)Nc3cnccc3N3CC4CNCC4C3)o1)C2
InChIInChI=1S/C25H29N7O4/c1-14(28-19-10-26-5-4-20(19)31-11-16-8-27-9-17(16)12-31)23-29-30-25(36-23)32-13-15-6-21(34-2)22(35-3)7-18(15)24(32)33/h4-7,10,14,16-17,27-28H,8-9,11-13H2,1-3H3
InChIKeyXWCOYTACGCIKBZ-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.47
Rot. Bonds7

About 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one

2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 123973814) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID123973814
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nnc(C(C)Nc3cnccc3N3CC4CNCC4C3)o1)C2
InChIInChI=1S/C25H29N7O4/c1-14(28-19-10-26-5-4-20(19)31-11-16-8-27-9-17(16)12-31)23-29-30-25(36-23)32-13-15-6-21(34-2)22(35-3)7-18(15)24(32)33/h4-7,10,14,16-17,27-28H,8-9,11-13H2,1-3H3
InChIKeyXWCOYTACGCIKBZ-UHFFFAOYSA-N
XLogP2.47
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one (CID 123973814) is 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one is COc1cc2c(cc1OC)C(=O)N(c1nnc(C(C)Nc3cnccc3N3CC4CNCC4C3)o1)C2.
What is the InChIKey of 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is XWCOYTACGCIKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-14(28-19-10-26-5-4-20(19)31-11-16-8-27-9-17(16)12-31)23-29-30-25(36-23)32-13-15-6-21(34-2)22(35-3)7-18(15)24(32)33/h4-7,10,14,16-17,27-28H,8-9,11-13H2,1-3H3.
What are the key properties of 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one?
2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 491.55 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]amino]ethyl]-1,3,4-oxadiazol-2-yl]-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 123973814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).